arXiv:2602.14926cs.AI2026-02

用多智能体协作系统设计多重优化的抗菌肽,效果优于现有方法。

MAC-AMP: A Closed-Loop Multi-Agent Collaboration System for Multi-Objective Antimicrobial Peptide Design

  • 基于大模型构建闭环协作系统,自动完成肽设计与评估。
  • 在抗菌活性、毒性控制等四项指标上全面超越现有模型。
  • 适合药物研发人员快速生成可解释的新型抗菌肽分子。

为应对抗菌耐药性带来的全球健康威胁,抗菌肽(AMP)因其强效潜力成为研究热点。尽管人工智能已用于加速AMP发现与设计,但多数模型难以平衡活性、毒性与新颖性等关键目标,且评分机制僵化不透明,难以解释与优化。随着大语言模型(LLM)能力迅速提升,基于其构建的多智能体协作系统在复杂科学设计中展现出巨大潜力。为此,我们提出MAC-AMP——一种闭环多智能体协作(MAC)系统,用于多目标抗菌肽设计。该系统采用全自主模拟同行评审-自适应强化学习框架,仅需任务描述和示例数据集即可生成新型AMP。创新点在于首次引入可解释的闭环多智能体系统,具备跨领域迁移能力,支持多目标优化。实验表明,MAC-AMP在抗菌活性、AMP相似度、毒性合规性和结构可靠性四项关键性能上显著优于其他生成模型,展现出卓越设计能力。

原文摘要 · Abstract (English)

To address the global health threat of antimicrobial resistance, antimicrobial peptides (AMP) are being explored for their potent and promising ability to fight resistant pathogens. While artificial intelligence (AI) is being employed to advance AMP discovery and design, most AMP design models struggle to balance key goals like activity, toxicity, and novelty, using rigid or unclear scoring methods that make results hard to interpret and optimize. As the capabilities of Large Language Models (LLM) advance and evolve swiftly, we turn to AI multi-agent collaboration based on such models (multi-agent LLMs), which show rapidly rising potential in complex scientific design scenarios. Based on this, we introduce MAC-AMP, a closed-loop multi-agent collaboration (MAC) system for multi-objective AMP design. The system implements a fully autonomous simulated peer review-adaptive reinforcement learning framework that requires only a task description and example dataset to design novel AMPs. The novelty of our work lies in introducing a closed-loop multi-agent system for AMP design, with cross-domain transferability, that supports multi-objective optimization while remaining explainable rather than a 'black box'. Experiments show that MAC-AMP outperforms other AMP generative models by effectively optimizing AMP generation for multiple key molecular properties, demonstrating exceptional results in antibacterial activity, AMP likeliness, toxicity compliance, and structural reliability.

抗菌肽多智能体生成模型药物设计

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